Molecule Details

EDJ-MED-12c115cc-2 View Submission
O=C(Nc1cncc2ccccc12)[C@H]1COc2ccc(Cl)cc21
3-aminopyridine-like Assayed Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1cncc2ccccc12)[C@H]1COc2ccc(Cl)cc21
MW: 324.07
Fraction sp3: 0.11
HBA: 3
HBD: 1
Rotatable Bonds: 2
TPSA: 51.22
cLogP: 4.0
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 53.3987717910498
Order Status
Ordered: 2020-12-14
Synthesis Location: enamine
Shipped: 2021-01-14

O=C(Nc1cncc2ccccc12)C1COc2ccc(Cl)cc21

MAT-POS-bbbbc21a-2
1.000

View
O=C(Nc1cncc2ccccc12)[C@@H]1COc2ccc(Cl)cc21

EDJ-MED-12c115cc-1
1.000

View
O=C(Nc1cncc2ccccc12)[C@H]1COc2ccc(Cl)cc21

EDJ-MED-12c115cc-2
1.000

View
O=C(Nc1cncc2ccccc12)C1COc2ccc(F)cc21

ALF-EVA-ced740bd-4
0.737

View
O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UCB-1dbca3b4-15
0.722

View
O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

MAT-POS-f7918075-1
0.722

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

MAT-POS-b3e365b9-1
0.722

View
O=C(Nc1cncc2ccccc12)[C@H]1CCOc2ccc(Cl)cc21

MAT-POS-b3e365b9-2
0.722

View
O=C(Nc1cncc2ccc(F)cc12)[C@@H]1COc2ccc(Cl)cc21

MAR-UCB-6ab2ec87-5
0.718

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-1
0.695

View
O=C(Nc1cncc2ccccc12)C1CS(=O)(=O)Oc2ccc(Cl)cc21

PET-UNK-c0891748-10
0.683

View
O=C(Nc1cncc2ccccc12)[C@@H]1CS(=O)(=O)Oc2ccc(Cl)cc21

PET-UNK-c0891748-4
0.683

View
CC1(C)CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

MAT-POS-2e8b2191-2
0.663

View
O=C(Nc1cncc2ccccc12)C1CC(F)(F)Oc2ccc(Cl)cc21

MAT-POS-2e8b2191-3
0.663

View
O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

PET-UNK-c0891748-12
0.663

View
NCc1ccc2c(NC(=O)[C@@H]3COc4ccc(Cl)cc43)cncc2c1

ERI-UCB-b3e6b0c2-10
0.663

View
CC1(C)C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

ADA-UCB-dc2b944c-16
0.663

View
O=C1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

PET-UNK-c0891748-6
0.663

View
C[C@@H]1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

EDJ-MED-e4b030d8-2
0.655

View
C[C@H]1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

ALP-POS-d3acb8cc-1
0.655

View
C[C@H]1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

EDJ-MED-e4b030d8-3
0.655

View
CC1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

MAT-POS-8a69d52e-1
0.655

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C[C@@H]1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

ALP-POS-d3acb8cc-2
0.655

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C[C@@H]1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

MAT-POS-8a69d52e-2
0.655

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C[C@H]1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

MAT-POS-8a69d52e-3
0.655

View
C[C@@H]1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

ALP-POS-d3acb8cc-4
0.655

View
C[C@H]1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

ALP-POS-d3acb8cc-3
0.655

View
NCc1ccc2cncc(NC(=O)[C@@H]3COc4ccc(Cl)cc43)c2c1

ERI-UCB-b3e6b0c2-1
0.655

View
O=C(O)C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

MAK-UNK-8be7dca9-10
0.647

View
O=C(Nc1cccc2cnccc12)C1COc2ccc(Cl)cc21

ALF-EVA-a24cc7ce-1
0.646

View
C[C@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

EDJ-MED-e4b030d8-11
0.643

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C[C@@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12

BRU-THA-01b12488-1
0.643

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C[C@@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

MAT-POS-8a69d52e-7
0.643

View
CC1COc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

MAT-POS-8a69d52e-4
0.643

View
C[C@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12

ADA-UCB-dc2b944c-14
0.643

View
C[C@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12

MAT-POS-8a69d52e-5
0.643

View
C[C@@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12

MAT-POS-8a69d52e-6
0.643

View
C[C@@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12

ADA-UCB-dc2b944c-13
0.643

View
CC(C)(O)C1COc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

BEN-BAS-5c03e89e-1
0.628

View
NCC1COc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

MAK-UNK-8be7dca9-3
0.621

View
O=C(Nc1cncc2ccccc12)C1COCc2ccc(Cl)cc21

ALP-UNI-c3ef0aba-2
0.619

View
O=C(Nc1cncc2ccccc12)C1COCc2ccc(Cl)cc21

BEN-DND-f2e727cd-4
0.619

View
O=C(Nc1cncc2ccccc12)[C@@H]1COc2c(O)cc(Cl)cc21

MAR-UCB-6ab2ec87-4
0.614

View
O=C1COc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

VLA-UCB-1dbca3b4-16
0.612

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CC1(C)COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-3
0.605

View
CC1(C)COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

ADA-UCB-dc2b944c-15
0.605

View
C[C@H]1CCOc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

ALF-EVA-5b152d2f-6
0.602

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CCC[C@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

EDJ-MED-e4b030d8-6
0.600

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COCCOc1ccc2cncc(NC(=O)[C@@H]3COc4ccc(Cl)cc43)c2c1

ERI-UCB-b3e6b0c2-7
0.598

View
COCCOc1ccc2c(NC(=O)[C@@H]3COc4ccc(Cl)cc43)cncc2c1

ERI-UCB-b3e6b0c2-15
0.598

View
C[C@H]1Oc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-34
0.595

View
O=C(Nc1cncc2ccccc12)C1CC=Nc2ccc(Cl)cc21

BEN-BAS-c2bc0d80-1
0.595

View
C[C@@H]1Oc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-35
0.595

View
O=C(Nc1cncc2ccccc12)[C@H]1COc2c(Cl)cccc21

FRA-DIA-0fa076fe-1
0.593

View
O=C(Nc1cncc2ccccc12)C1COc2c(Cl)cccc21

FRA-DIA-c7e803f4-1
0.593

View
O=C(Nc1cncc2ccccc12)[C@H]1COc2c(Cl)cc(O)cc21

FRA-DIA-0fa076fe-2
0.590

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)ccc21

RAL-THA-05e671eb-3
0.581

View
CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MAR-UCB-6ab2ec87-6
0.581

View
O=C(Nc1cncc2ccccc12)[C@H]1CCS(=O)(=O)c2ccc(Cl)cc21

LUO-POS-868e8996-13
0.581

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

LUO-POS-868e8996-14
0.581

View
O=C(Nc1cncc2ccccc12)[C@H]1CNCc2ccc(Cl)cc21

MAT-POS-3ccb8ef6-2
0.581

View
O=C(Nc1cncc2ccccc12)[C@@H]1COc2ccc(Cl)cc2C1

EDJ-MED-e4b030d8-12
0.581

View
O=C(Nc1cncc2ccccc12)[C@H]1COc2ccc(Cl)cc2C1

MAT-POS-8e4737f4-2
0.581

View
O=C(Nc1cncc2ccccc12)C1CCS(=O)(=O)c2ccc(Cl)cc21

MAT-POS-66a736cf-1
0.581

View
O=C(Nc1cncc2ccccc12)C1CCS(=O)(=O)c2ccc(Cl)cc21

MIC-UNK-91acba05-3
0.581

View
CC1(C)Oc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-36
0.581

View
O=C(Nc1cncc2ccccc12)C1CNCc2ccc(Cl)cc21

BEN-DND-f2e727cd-5
0.581

View
O=C(Nc1cncc2ccccc12)C1CNCc2ccc(Cl)cc21

MAT-POS-d8472c4f-5
0.581

View
O=C(Nc1cncc2ccccc12)[C@@H]1CNCc2ccc(Cl)cc21

MAT-POS-3ccb8ef6-1
0.581

View
O=C(Nc1cncc2cc(CN3CCNCC3)ccc12)[C@@H]1COc2ccc(Cl)cc21

ERI-UCB-b3e6b0c2-14
0.579

View
O=C(Nc1cncc2ccccc12)[C@@H]1CNc2ccc(Cl)cc21

MAR-UCB-6ab2ec87-1
0.576

View
O=C(Nc1cncc2ccccc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-022eab87-1
0.576

View
O=C(Nc1cnccc1CO)[C@@H]1COc2ccc(Cl)cc21

JAG-UCB-a3ef7265-3
0.573

View
O=C(Nc1cncc2ccc(CN3CCNCC3)cc12)[C@@H]1COc2ccc(Cl)cc21

ERI-UCB-b3e6b0c2-6
0.573

View
CN(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12

ALF-EVA-a24cc7ce-2
0.570

View
O=C(Nc1cncc2ccccc12)C1OC=Nc2ccc(Cl)cc21

BEN-BAS-c2bc0d80-2
0.570

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(F)cc21

ALP-UNI-3735e77e-3
0.568

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(F)cc21

RAL-THA-05e671eb-11
0.568

View
CN(C)C(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

RAL-THA-4aa06b95-4
0.565

View
O=C(Nc1cncc2ccccc12)C1CCCc2ccc(Cl)cc21

MIC-UNK-91acba05-4
0.563

View
O=C(Nc1cncc2ccccc12)C1CCCc2ccc(Cl)cc21

ALP-POS-477dc5b7-1
0.563

View
O=C(Nc1cncc2ccccc12)C1CCSc2ccc(Cl)cc21

MAT-POS-78e1d523-1
0.563

View
O=C(Nc1cncc2ccccc12)[C@H]1c2cc(Cl)ccc2OC2CC21

DAR-DIA-0d514e7d-33
0.562

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(F)c(Cl)cc21

ALP-POS-d91e0300-1
0.562

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(F)c(Cl)cc21

RAL-THA-05e671eb-10
0.562

View
O=C(Nc1cncc2ccccc12)[C@H]1CCOc2cc(F)c(Cl)cc21

MAT-POS-a13804f0-2
0.562

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2cc(F)c(Cl)cc21

MAT-POS-a13804f0-3
0.562

View
O=C(NNc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-4
0.562

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(F)c(Cl)cc21

ALP-POS-fe871b40-9
0.562

View
O=C(Nc1cncc2ccc(F)cc12)C1COc2ccc(F)cc21

ALF-EVA-ced740bd-3
0.560

View
O=C1NC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MAT-POS-865c3497-2
0.557

View
O=C1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2N1

EDJ-MED-a6bd50ad-1
0.557

View
O=C(Nc1cncc2ccccc12)[C@H]1CCNc2ccc(Cl)cc21

EDJ-MED-92e193ae-2
0.557

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2ccc(Cl)cc21

EDJ-MED-92e193ae-1
0.557

View
O=C(Nc1cncc2ccccc12)C1CCNc2ccc(Cl)cc21

ALP-POS-477dc5b7-2
0.557

View
O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MIC-UNK-91acba05-1
0.557

View
O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Br)cc21

MAT-POS-11b63608-1
0.557

View
O=C1NC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MAT-POS-865c3497-1
0.557

View
O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

ROB-UNI-322e8f70-3
0.557

View
O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MAT-POS-22e8b45a-1
0.557

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Discussion:

Contributor: Ed J Griffen, MedChemica Ltd - Fri, 11 Dec 2020 11:30:03 +0000